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List of Threads Topics Author Replies Views Last Modified Bug in OpenMX Artem Pulkin 2 1283 2021/08/01 11:11 by T. Ozaki Scaling Samuel Dechamps 1 967 2021/08/01 10:32 by T. Ozaki Error with gcc v10 + Samuel Dechamps 2 867 2021/07/30 12:41 by T. Ozaki Error occurs when NEB calculation runs Ninomiya 7 1180 2021/07/21 10:42 by Ninomiya convegence problems with corehole calculations Pavel Ondračka 8 1281 2021/07/20 18:41 by T. Ozaki Temperature fluctations in NVT Nose Hoover MD calculations Lovleen Kaur 4 1046 2021/07/20 17:27 by Lovleen Kaur basic question about DFT-NEGF RK 1 877 2021/07/20 11:00 by T. Ozaki Charge density distribution from the bottom conduction band and top valence band Z 5 860 2021/07/20 10:51 by T. Ozaki Absolute core electron binding energies with surface slab Pavel Ondracka 19 1143 2021/07/12 23:01 by Pavel Ondracka Kgird dependence of HS.out value PES217i 3 833 2021/07/02 09:10 by T. Ozaki Mass of Heat Bath for Nose-Hoover thermostat Mauro Sgroi 3 1767 2021/06/25 16:52 by Lovleen Kaur Memory problem in supercomputers Ninomiya 10 1473 2021/06/19 20:55 by Ninomiya My Workstation restart just when the calculation start runing L.Bechohra 2 802 2021/06/17 04:37 by L.Bechohra kSpin Error: No Bands are Found Simba 16 900 2021/06/15 01:07 by Naoya Yamaguchi Wrong band structure of BaSnO3 from OpenMX Zuzhang Lin 5 1393 2021/06/13 22:16 by T. Ozaki Unit of x-axis (k-points) in BANDDAT1 file? Simba 5 780 2021/06/13 18:59 by Naoya Yamaguchi How to Resume the calculations after it crashed Simba 3 749 2021/06/13 03:59 by Naoya Yamaguchi Different Z2 Invariants with and without Band.dispersion 'on' Simba 4 829 2021/06/09 22:48 by T. Ozaki Non-Integer Chern Number (CN)? Simba 6 947 2021/06/04 14:21 by Naoya Yamaguchi SCF setting about geometry optimization or variable cell optimization Z 2 814 2021/06/01 16:56 by Z Computing Z2 invariant for 1D graphene nanoribbons (GNRs) by Z2FH Yubin 7 1483 2021/05/25 22:52 by Simba stress tensor and band energy Pavel Ondracka 1 799 2021/05/25 17:29 by Naoya Yamaguchi spin spiral calculation not converge mani 0 863 2021/05/25 05:53 by mani Chern number wlliu 7 1004 2021/05/24 22:39 by Simba The meaning of Rn in HS.out Mao 2 968 2021/05/17 17:14 by Mao A problem about band generating by gnuplot Z 2 819 2021/05/12 21:17 by Z PAO visulization Xin 3 743 2021/05/11 02:43 by Naoya Yamaguchi ERROR: Lapack routine DSTEQR failed mani 6 1825 2021/05/03 23:10 by Naoya Yamaguchi Segmentation fault mani 2 1650 2021/05/03 10:03 by mani installatin openmx3.9 error Adam 24 1939 2021/04/23 01:35 by Naoya Yamaguchi An error : "Num. of grids overlapping with atom" after mpirun openmx3.9 Adam 1 1080 2021/04/17 20:51 by Naoya Yamaguchi input file for the restart calculation reza 9 1056 2021/04/15 02:17 by Naoya Yamaguchi Crys-MnO example from work Sergey 5 1100 2021/04/11 18:42 by Mehdi about "Automatic running test with large-scale systems" (openmx3.9) Hiromi Hayashi 0 817 2021/03/30 17:34 by Hiromi Hayashi Compilation Error: openmx 3.9 Renato 2 1334 2021/03/04 11:47 by Renato installatin openmx3.9 with intel-fortran compilers mani 10 1897 2021/03/02 23:07 by mehdi Negative charge Nd ions within DFT+U calculation Aleksey 1 1236 2021/02/19 15:00 by Jhon W. Gonzalez NEB: how to decide the MD.Opt.criterion value Borong 6 1176 2021/02/05 10:27 by Borong No rule to make target `Cluster_DFT.c', needed by `Cluster_DFT.o'. Stop. Riemann Dearakhshan 1 890 2020/12/31 18:56 by Naoya Yamaguchi STM Simulation doesn't work when solver is Cluster Kelvin 1 972 2020/12/28 02:42 by Naoya Yamaguchi How to analyze Orbital magnetic Moment Chen Yaqing 0 1051 2020/12/27 20:58 by Chen Yaqing determination of Exchange coupling parameter reza 4 1272 2020/12/22 07:14 by reza About euler angle Liu Jie 0 920 2020/12/16 22:28 by Liu Jie How to relate the sequence for the orbital to atomic orbitals Riemann Dearakhshan 0 957 2020/12/16 03:05 by Riemann Dearakhshan In the ACE Model:What are the criteria for setting the start values？ Zhenzhen Luo 1 1117 2020/12/14 19:39 by Naoya Yamaguchi Label d-orbitals in PDOS Lovleen Kaur 3 1297 2020/12/14 14:19 by Lovleen Kaur Filename.dden.cube file Riemann Dearakhshan 1 1034 2020/12/14 13:40 by Naoya Yamaguchi Parameter about Symmetry Liu Jie 0 1026 2020/12/14 11:45 by Liu Jie scf.kgrid and scf.cutoff yeganeh nasr 0 1029 2020/12/13 18:53 by yeganeh nasr Question about the sum of PDOS Liu Jie 2 1164 2020/12/12 18:31 by Liu Jie

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